CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195038_p7 (108237)

Formula C₁₆H₂₀NO₂

MW 258.34

InChIKey HBKPDEWGANZHJO-MXYHCTMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 1.9674

PSA 35.07

MR 77.7454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.13489

PM7_Total_Energy_ev -3004.84143

PM7_Electronic_Energy_ev -20024.672

PM7_Dipole_Debye 2.41449

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.132

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 315.25

PM7_COSMO_Volue_cubic_ang 333.39

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 12.132

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -7.9675

PM7_Electronigativity_ev 7.9675

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 7.621690028814983

OPENEYE_Name bis[(4-methoxyphenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]Cc2ccc(cc2)OC)OC

Canonical_SMILES COc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OC

InChI 1/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3/p+1/fC16H20NO2/h17H/q+1

InChI_3D 1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s15s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-4.4975,0;.8675,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.5027,0;.8675,-5.5027,0;;0,-4,0;0,2.0104,0;0,-6.0104,0;-.866,3.5104,0;-.866,-7.5104,0;0,-1,0;0,-3,0;0,-2,0;0,3.0104,0;0,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2469,0;1.3001,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.7514,0;1.3012,-5.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.616,-7.9434,0;-1.116,-7.0774,0;-1.299,-7.7604,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-.5,-2,0;

Duplicates ChEBI195038_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.sdf

Formula	C₁₆H₂₀NO₂
MW	258.34
InChIKey	HBKPDEWGANZHJO-MXYHCTMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	1.9674
PSA	35.07
MR	77.7454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.13489
PM7_Total_Energy_ev	-3004.84143
PM7_Electronic_Energy_ev	-20024.672
PM7_Dipole_Debye	2.41449
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.132
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	315.25
PM7_COSMO_Volue_cubic_ang	333.39
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	12.132
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-7.9675
PM7_Electronigativity_ev	7.9675
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	7.621690028814983
OPENEYE_Name	bis[(4-methoxyphenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]Cc2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OC
InChI	1/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3/p+1/fC16H20NO2/h17H/q+1
InChI_3D	1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s15s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-4.4975,0;.8675,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.5027,0;.8675,-5.5027,0;;0,-4,0;0,2.0104,0;0,-6.0104,0;-.866,3.5104,0;-.866,-7.5104,0;0,-1,0;0,-3,0;0,-2,0;0,3.0104,0;0,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-4.2469,0;1.3001,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.7514,0;1.3012,-5.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.616,-7.9434,0;-1.116,-7.0774,0;-1.299,-7.7604,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-.5,-2,0;
Duplicates	ChEBI195038_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195038_p7.sdf